NP-MRD: Showing NP-Card for Melilotussaponin O1 (NP0336259)

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Record Information

Version

2.0

Created at

2024-09-11 05:25:58 UTC

Updated at

2024-09-11 05:25:58 UTC

NP-MRD ID

NP0336259

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Melilotussaponin O1

Description

Based on a literature review very few articles have been published on Melilotussaponin O1.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262307582D          

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M  END


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 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 38  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 42  1  0  0  0  0
 36 37  1  0  0  0  0
 36 41  1  0  0  0  0
 37 38  1  0  0  0  0
 37 40  1  0  0  0  0
 38 39  1  0  0  0  0
 39 45  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  2  0  0  0  0
 45 46  1  0  0  0  0
 45 50  1  0  0  0  0
 46 47  1  0  0  0  0
 46 51  1  0  0  0  0
 47 48  1  0  0  0  0
 47 52  1  0  0  0  0
 48 49  1  0  0  0  0
 48 53  1  0  0  0  0
 49 50  1  0  0  0  0
 49 54  1  0  0  0  0
 51 56  1  0  0  0  0
 52 66  1  0  0  0  0
 54 55  1  0  0  0  0
 56 57  1  0  0  0  0
 56 61  1  0  0  0  0
 57 58  1  0  0  0  0
 57 62  1  0  0  0  0
 58 59  1  0  0  0  0
 58 63  1  0  0  0  0
 59 60  1  0  0  0  0
 59 64  1  0  0  0  0
 60 61  1  0  0  0  0
 60 65  1  0  0  0  0
 66 67  1  0  0  0  0
 66 71  1  0  0  0  0
 67 68  1  0  0  0  0
 68 69  1  0  0  0  0
 69 70  1  0  0  0  0
 69 74  1  0  0  0  0
 70 71  1  0  0  0  0
 70 73  1  0  0  0  0
 71 72  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0336259

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1OC(OC2C(OC3C(O)C(O)C(OC3OC3CCC4(C)C(CCC5(C)C4CC=C4C6CC(C)(C)CC(O)C6(C)CCC54C)C3(C)CO)C(O)=O)OC(CO)C(O)C2OC2OCC(O)C(O)C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1/C53H86O22/c1-22-31(58)34(61)38(65)45(69-22)75-42-39(72-44-37(64)32(59)25(56)20-68-44)33(60)26(19-54)70-47(42)74-41-36(63)35(62)40(43(66)67)73-46(41)71-30-12-13-50(5)27(51(30,6)21-55)11-14-53(8)28(50)10-9-23-24-17-48(2,3)18-29(57)49(24,4)15-16-52(23,53)7/h9,22,24-42,44-47,54-65H,10-21H2,1-8H3,(H,66,67)

> <INCHI_KEY>
JFAPKKOOIAVSGI-UHFFFAOYNA-N

> <FORMULA>
C53H86O22

> <MOLECULAR_WEIGHT>
1075.249

> <EXACT_MASS>
1074.561074409

> <JCHEM_ACCEPTOR_COUNT>
22

> <JCHEM_ATOM_COUNT>
161

> <JCHEM_AVERAGE_POLARIZABILITY>
113.9261360343177

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4-dihydroxy-6-{[9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-5-{[5-hydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}oxane-2-carboxylic acid

> <JCHEM_LOGP>
-0.1942645253333346

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.91334771146939

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3178957721995244

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6726867719734924

> <JCHEM_POLAR_SURFACE_AREA>
353.90000000000003

> <JCHEM_REFRACTIVITY>
257.21190000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3,4-dihydroxy-6-{[9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-5-{[5-hydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0      10.869   8.020   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.869   6.480   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      12.204   5.710   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       8.202   8.020   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.202   6.480   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.870   5.710   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.535   6.480   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.200   5.710   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.200   4.170   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.535   3.399   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.869   4.939   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.537   5.710   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.537   4.170   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.202   3.399   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.870   4.170   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.870   2.629   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.535   1.859   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.200   1.089   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.868   1.859   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.868   3.399   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.868   4.939   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.524  -0.091   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.534   1.089   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.543  -0.091   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -0.974   0.176   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      10.525   9.968   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.537   8.790   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.546   9.968   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.534   4.170   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.199   3.399   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.199   1.859   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -1.133   1.089   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -2.468   1.859   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -2.468   3.399   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -3.800   4.170   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -5.135   3.399   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -5.135   1.859   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -3.800   1.089   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -3.800  -0.450   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -6.469   1.089   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -6.469   4.170   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -3.800   5.710   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -5.135   6.480   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -2.468   6.480   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -5.137  -1.282   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -5.135  -2.760   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -6.469  -3.531   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -7.802  -2.760   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -7.802  -1.220   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -6.469  -0.450   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      -3.253  -3.446   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      -6.469  -5.071   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -9.136  -3.531   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      -9.136  -0.450   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0     -10.468  -1.220   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      -2.907  -5.417   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -1.459  -5.943   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -1.192  -7.460   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -2.370  -8.451   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      -3.818  -7.925   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      -4.085  -6.408   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      -0.279  -4.955   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0       0.255  -7.986   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      -2.103  -9.968   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0      -4.999  -8.913   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      -8.202  -6.072   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0      -9.537  -5.302   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0     -10.869  -6.072   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0     -10.869  -7.612   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      -9.537  -8.382   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      -8.202  -7.612   0.000  0.00  0.00           C+0
HETATM   72  O   UNK     0      -6.870  -8.382   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0      -9.537  -9.922   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0     -12.204  -8.382   0.000  0.00  0.00           O+0
HETATM   75  C   UNK     0       6.305   2.065   0.000  0.00  0.00           C+0
CONECT    1    2   27                                                       
CONECT    2    1    3   12                                                  
CONECT    3    2                                                            
CONECT    4    5   27                                                       
CONECT    5    4    6   12                                                  
CONECT    6    5    7   15                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   20                                                  
CONECT   10    9   15   17   75                                             
CONECT   11   12                                                            
CONECT   12    2    5   11   13                                             
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15    6   10   14   16                                             
CONECT   16   15                                                            
CONECT   17   10   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   23                                                  
CONECT   20    9   19   21   29                                             
CONECT   21   20                                                            
CONECT   22   23                                                            
CONECT   23   19   22   24   31                                             
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26   27                                                            
CONECT   27    1    4   26   28                                             
CONECT   28   27                                                            
CONECT   29   20   30                                                       
CONECT   30   29   31                                                       
CONECT   31   23   30   32                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   38                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   42                                                  
CONECT   36   35   37   41                                                  
CONECT   37   36   38   40                                                  
CONECT   38   33   37   39                                                  
CONECT   39   38   45                                                       
CONECT   40   37                                                            
CONECT   41   36                                                            
CONECT   42   35   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   39   46   50                                                  
CONECT   46   45   47   51                                                  
CONECT   47   46   48   52                                                  
CONECT   48   47   49   53                                                  
CONECT   49   48   50   54                                                  
CONECT   50   45   49                                                       
CONECT   51   46   56                                                       
CONECT   52   47   66                                                       
CONECT   53   48                                                            
CONECT   54   49   55                                                       
CONECT   55   54                                                            
CONECT   56   51   57   61                                                  
CONECT   57   56   58   62                                                  
CONECT   58   57   59   63                                                  
CONECT   59   58   60   64                                                  
CONECT   60   59   61   65                                                  
CONECT   61   56   60                                                       
CONECT   62   57                                                            
CONECT   63   58                                                            
CONECT   64   59                                                            
CONECT   65   60                                                            
CONECT   66   52   67   71                                                  
CONECT   67   66   68                                                       
CONECT   68   67   69                                                       
CONECT   69   68   70   74                                                  
CONECT   70   69   71   73                                                  
CONECT   71   66   70   72                                                  
CONECT   72   71                                                            
CONECT   73   70                                                            
CONECT   74   69                                                            
CONECT   75   10                                                            
MASTER        0    0    0    0    0    0    0    0   75    0  166    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₃H₈₆O₂₂

Average Mass

1075.2490 Da

Monoisotopic Mass

1074.56107 Da

IUPAC Name

3,4-dihydroxy-6-{[9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-5-{[5-hydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}oxane-2-carboxylic acid

Traditional Name

3,4-dihydroxy-6-{[9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-5-{[5-hydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}oxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC1OC(OC2C(OC3C(O)C(O)C(OC3OC3CCC4(C)C(CCC5(C)C4CC=C4C6CC(C)(C)CC(O)C6(C)CCC54C)C3(C)CO)C(O)=O)OC(CO)C(O)C2OC2OCC(O)C(O)C2O)C(O)C(O)C1O

InChI Identifier

InChI=1/C53H86O22/c1-22-31(58)34(61)38(65)45(69-22)75-42-39(72-44-37(64)32(59)25(56)20-68-44)33(60)26(19-54)70-47(42)74-41-36(63)35(62)40(43(66)67)73-46(41)71-30-12-13-50(5)27(51(30,6)21-55)11-14-53(8)28(50)10-9-23-24-17-48(2,3)18-29(57)49(24,4)15-16-52(23,53)7/h9,22,24-42,44-47,54-65H,10-21H2,1-8H3,(H,66,67)

InChI Key

JFAPKKOOIAVSGI-UHFFFAOYNA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-0.19	ChemAxon
pKa (Strongest Acidic)	3.32	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	22	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	353.9 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	257.21 m³·mol⁻¹	ChemAxon
Polarizability	113.93 Å³	ChemAxon
Number of Rings	9	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Melilotussaponin O1 (NP0336259)

MOL for NP0336259 (Melilotussaponin O1)

3D MOL for NP0336259 (Melilotussaponin O1)

3D SDF for NP0336259 (Melilotussaponin O1)

3D-SDF for NP0336259 (Melilotussaponin O1)

PDB for NP0336259 (Melilotussaponin O1)

3D PDB for NP0336259 (Melilotussaponin O1)

SMILES for NP0336259 (Melilotussaponin O1)

INCHI for NP0336259 (Melilotussaponin O1)

Structure for NP0336259 (Melilotussaponin O1)

3D Structure for NP0336259 (Melilotussaponin O1)